Compound Detail
CHEMBL2022865
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Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
Basic Information
| ChEMBL ID | CHEMBL2022865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOVPRYUTQXRIKG-FVCHITHGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
595.9
MW (Da)
6.71
ALogP
8
HBA
2
HBD
88.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.55 | 7.61 | 2.8 | 3 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 2.8 | nM | 8.55 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 31.8 | nM | 7.5 | Transactivation activity at human glucocorticoid receptor in cells co-expressing... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 135.0 | nM | 6.87 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 168.0 | nM | 6.78 | Transactivation activity at glucocorticoid receptor in human HepG2 cells assesse... | 22465636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Glucocorticoid receptor | 8 |
Data from ChEMBL 36 via Core Engine